5-(2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 794767
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H23N5O4/c1-20-6-7-21(10-16(20)3-2-12(22)17-5-4-16)13(23)8-11-9-18-15(25)19-14(11)24/h9H,2-8,10H2,1H3,(H,17,22)(H2,18,19,24,25)
• InChIKey: CXNGPFYZMQLXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-2-oxoethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.683554
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.055121
• LogD (pH = 7.4): -3.2898276
• Log P: -2.683511
• 摩尔折射率: 88.9726 cm^3
• 极化性: 34.25222 Å^3
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.44
• LOG S: -1.83
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 2